Molecule

ID:1216

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₂O
Molecular Mass
277.19012
Exact Mass
276.07961857
Charge
0
InChI
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
InChIKey
STJMRWALKKWQGH-UHFFFAOYSA-N
Canonic Smiles
OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C
Isomeric Smiles
Clc1cc(C(O)CNC(C)(C)C)cc(Cl)c1N
Calculated Properties
JChem
Acid pKa
14.0623045
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.854669
LogD (pH = 7.4)
0.1435546
Log P
2.3343828
Molar Refractivity
73.3841
Polarizability
28.41921
Polar Surface Area
58.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-3.39
Solubility (Water)
1.12e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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